4-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-2-amine

• ChemBase编号: 534512
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(N2CCC3(N(CC(C3)c3ccccc3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H27N5/c1-15-12-18(23-19(21)22-15)25-10-8-20(9-11-25)13-17(14-24(20)2)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: RPGKSKWYPQFXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6650589
• LogD (pH = 7.4): -0.43998444
• Log P: 2.5886161
• 摩尔折射率: 104.1506 cm^3
• 极化性: 38.74426 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.2
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2